(5,10-Dimethyl-15-methylidene-14-oxo-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-2-yl) 2-methylbut-2-enoate

Details

• Internal ID: 28f9ad8b-d2e8-4138-a670-3a3debf911f6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (5,10-dimethyl-15-methylidene-14-oxo-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-2-yl) 2-methylbut-2-enoate
• InChI: InChI=1S/C20H26O6/c1-6-10(2)17(21)24-15-14-11(3)18(22)23-12(14)9-20(5)13(25-20)7-8-19(4)16(15)26-19/h6,12-16H,3,7-9H2,1-2,4-5H3
• InChI Key: HNWIPRKPCPRBTK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₆
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.17293854 g/mol
• Topological Polar Surface Area (TPSA): 77.70 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9813	98.13%
Caco-2	+	0.7353	73.53%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6493	64.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9018	90.18%
OATP1B3 inhibitior	+	0.8776	87.76%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.6105	61.05%
P-glycoprotein inhibitior	-	0.4633	46.33%
P-glycoprotein substrate	-	0.6607	66.07%
CYP3A4 substrate	+	0.6546	65.46%
CYP2C9 substrate	-	0.6378	63.78%
CYP2D6 substrate	-	0.8830	88.30%
CYP3A4 inhibition	-	0.7094	70.94%
CYP2C9 inhibition	-	0.8421	84.21%
CYP2C19 inhibition	-	0.8538	85.38%
CYP2D6 inhibition	-	0.9454	94.54%
CYP1A2 inhibition	+	0.7042	70.42%
CYP2C8 inhibition	-	0.7893	78.93%
CYP inhibitory promiscuity	-	0.9388	93.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5474	54.74%
Eye corrosion	-	0.9767	97.67%
Eye irritation	-	0.9040	90.40%
Skin irritation	-	0.5241	52.41%
Skin corrosion	-	0.8807	88.07%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4441	44.41%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.6533	65.33%
skin sensitisation	-	0.7540	75.40%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6589	65.89%
Acute Oral Toxicity (c)	III	0.5097	50.97%
Estrogen receptor binding	+	0.7932	79.32%
Androgen receptor binding	+	0.6912	69.12%
Thyroid receptor binding	+	0.7061	70.61%
Glucocorticoid receptor binding	+	0.7517	75.17%
Aromatase binding	+	0.5785	57.85%
PPAR gamma	+	0.7200	72.00%
Honey bee toxicity	-	0.6509	65.09%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9909	99.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.12%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.21%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.11%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.45%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.61%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.43%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.77%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	87.10%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.70%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.31%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.27%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.50%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.08%	93.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.73%	93.00%

Plants that contains it

• Gochnatia vernonioides

Cross-Links

• PubChem: 162879733
• LOTUS: LTS0178666
• wikiData: Q105031092